Hydrogen storage capacity of Li-decorated borophene and pristine graphene slit pores: A combined ab initio and quantum-thermodynamic study

Abstract

Among the two-dimensional materials of the post-graphene era, borophene has raised an enormous interest due to its unprecedented diversity of structures and the wide variety of potential applications, including its ability for hydrogen storage. In the present paper we use van der Waals-corrected density functional theory in conjunction with a quantum-thermodynamic model to investigate the hydrogen storage capacity of confining Li-decorated borophene sheets in its most stable Pmmn8 configuration. Our theoretical approach surpasses the standard density functional theory calculations only valid at zero temperature and no pressure, thus providing the gravimetric and volumetric capacities as well as the isotherms in real conditions. We show that narrow Li-decorated slit pores of borophene have a very large volumetric hydrogen storage capacity particularly at low temperature. Accordingly, nanoporous boron frameworks could be optimal for hydrogen storage in applications at low temperature, like in satellites and spatial equipments. We compare the results with those corresponding to pristine graphene slit pores.

Li-decorated BC3 nanopores: Promising materials for hydrogen storage

“…The aim of the work presented here is to provide realistic predictions for the volumetric and gravimetric hydrogen storage capacities of a porous material containing Li-decorated BC 3 slit pores. To incorporate finite temperature and pressure, we combine results obtained from DFT calculations with those inferred from a quantum-thermodynamic model [21,[59][60][61][62]. A similar methodology has been used recently by us to investigate the hydrogen storage capacity of Li-decorated borophene slit pores, which were found to be optimal for hydrogen storage at low temperature [59].…”

“…To incorporate finite temperature and pressure, we combine results obtained from DFT calculations with those inferred from a quantum-thermodynamic model [21,[59][60][61][62]. A similar methodology has been used recently by us to investigate the hydrogen storage capacity of Li-decorated borophene slit pores, which were found to be optimal for hydrogen storage at low temperature [59]. As it will be shown, an absorbent material containing Li-decorated BC 3 slit pores would allow to use loading pressures well below 70 MPa.…”

Highly Efficient Dehydrogenation of Ammonia Borane over Reduced Graphene Oxide-Supported Pd@NiP Nanoparticles at Room Temperature

“…However, the efficiency and safety of hydrogen storage still exist as the biggest challenges for the future development of the hydrogen economy. So far, some good hydrogen storage materials such as metal hydrides [4,5], adsorption materials [6,7], and chemical hydrides have been extensively studied [8][9][10]. Chemical hydrides containing boron and nitrogen have come into notice for the high hydrogen content and good hydrogen release kinetics.…”

Structural Characterization of Boron Sheets beyond the Monolayer and Implication for Experimental Synthesis and Identification

“…Borophene, a novel 2D material with rich polymorphism and anisotropic metallic behavior, holds great promise for energy storage of ion batteries, − lithium–sulfur batteries, − and energy conversion of electrochemical catalysis, − and the performance is comparable to other common 2D materials. , The successful synthesis of monolayer borophene and the identification of atomic structures in experiments are inseparable from the above characterization methods. ,, After that, boron sheets beyond monolayer with higher stability and superior antioxidation are predicted in theory, which can be attributed to the formation of pillars and strong coupling strength between interlayers. − In addition, 3D-boron clusters intercalated into layered hydroxides could be utilized in superacid storage and dynamical disordering in MgB 2 materials in hydrogen storage performance . It is worth noting that recent experiments successfully fabricated quasi-freestanding bilayer borophene on Ag(111) and Cu(111) surfaces, and the metallicity is preserved. , In addition, the vibrational modes of bilayer borophene on the Ag(111) substrate found coupling interactions between boron sheets and substrate in visible and IR regions, and the strongest vibration occurred at the interlayer chemical bonds of boron atoms, further proposing the huge potential in optoelectronic devices.…”